Influence of molecular conformations on the electronic structure of organic charge transfer salts

Daniel Guterding, Roser Valentí, Harald Olaf Jeschke

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

We report ab initio calculations for the electronic structure of organic charge transfer salts κ-(ET)2Cu[N(CN)2]Br, κ-(ET)2Cu[N(CN)2]I, κ″-(ET)2Cu[N(CN)2]Cl, and κ-(ET)2Cu2(CN)3. These materials show an ordering of the relative orientation of terminal ethylene groups in the bis-ethylenedithio-tetrathiafulvalene molecules at finite temperature and our calculations correctly predict the experimentally observed ground state molecular conformations (eclipsed or staggered). Further, it was recently demonstrated that the ethylene end group relative orientations can be used to reversibly tune κ-(ET)2Cu[N(CN)2]Br through a metal-insulator transition. Using a tight-binding analysis, we show that the molecular conformations of ethylene end groups are intimately connected to the electronic structure and significantly influence hopping and Hubbard repulsion parameters. Our results place κ-(ET)2Cu[N(CN)2]Br in eclipsed and staggered configurations on opposite sides of the metal-insulator transition.

Original languageEnglish
Article number081109
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume92
Issue number8
DOIs
Publication statusPublished - Aug 11 2015
Externally publishedYes

Fingerprint

organic charge transfer salts
Electronic structure
Conformations
Charge transfer
Ethylene
Metal insulator transition
ethylene
Salts
electronic structure
insulators
metals
Ground state
Molecules
ground state
configurations
molecules
Temperature
temperature

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Influence of molecular conformations on the electronic structure of organic charge transfer salts. / Guterding, Daniel; Valentí, Roser; Jeschke, Harald Olaf.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 92, No. 8, 081109, 11.08.2015.

Research output: Contribution to journalArticle

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AB - We report ab initio calculations for the electronic structure of organic charge transfer salts κ-(ET)2Cu[N(CN)2]Br, κ-(ET)2Cu[N(CN)2]I, κ″-(ET)2Cu[N(CN)2]Cl, and κ-(ET)2Cu2(CN)3. These materials show an ordering of the relative orientation of terminal ethylene groups in the bis-ethylenedithio-tetrathiafulvalene molecules at finite temperature and our calculations correctly predict the experimentally observed ground state molecular conformations (eclipsed or staggered). Further, it was recently demonstrated that the ethylene end group relative orientations can be used to reversibly tune κ-(ET)2Cu[N(CN)2]Br through a metal-insulator transition. Using a tight-binding analysis, we show that the molecular conformations of ethylene end groups are intimately connected to the electronic structure and significantly influence hopping and Hubbard repulsion parameters. Our results place κ-(ET)2Cu[N(CN)2]Br in eclipsed and staggered configurations on opposite sides of the metal-insulator transition.

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